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Persistent URL http://purl.org/net/epubs/work/42663901
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Record Id 42663901
Title Hybrid parallelisation for the CRYSTAL code
Abstract The two-electron and exchange-correlation integral routines in CRYSTAL have been modified to reduce the use of global variables and make them thread-safe. OpenMP tasking directives have been added to these routines to produce a hybrid parallel version of the code. The modified version of CRYSTAL can now run a 3360 atom Al2O3 grain boundary problem using all the cores on an ARCHER node with 45% speed-up.
Keywords CRYSTAL , parallelisation , OpenMP
Funding Information ARCHER, Embedded CSE (eCSE-09-19)
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Language English (EN)
Type Details URI(s) Local file(s) Year
Report ARCHER embedded CSE technical reports eCSE-09-19. 2019. eCSE0919-technical.pdf 2019